N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 468794
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(c(nn(c1)CC)C)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H32N4O3/c1-4-26-15-19(17(2)24-26)14-25-11-7-8-18(13-25)12-23-22(27)16-29-21-10-6-5-9-20(21)28-3/h5-6,9-10,15,18H,4,7-8,11-14,16H2,1-3H3,(H,23,27)
• InChIKey: PUDMUVNABBAMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-({1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0108168
• LogD (pH = 7.4): 0.7600536
• Log P: 1.7220949
• Molar Refractivity: 124.8143 cm^3
• Polarizability: 43.869686 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -3.34
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7